N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide

C28H31N7O3 — CID 138600851

About N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide

N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide (PubChem CID 138600851) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide.

Molecular Properties

• Compound Name: N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide
• PubChem CID: 138600851
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide
• SMILES: CNc1c(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)ccnc1NC=O
• InChI: InChI=1S/C28H31N7O3/c1-18-6-10-20(11-7-18)35-24(16-23(34-35)28(2,3)4)33-27(37)32-19-8-12-21(13-9-19)38-22-14-15-30-26(31-17-36)25(22)29-5/h6-17,29H,1-5H3,(H,30,31,36)(H2,32,33,37)
• InChIKey: YHHKLJZFOSEUEP-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 122.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide?

The IUPAC name of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide (CID 138600851) is N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide.

What is the SMILES notation for N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide?

The canonical SMILES for N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide is CNc1c(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)ccnc1NC=O.

What is the InChIKey of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide?

The InChIKey is YHHKLJZFOSEUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-18-6-10-20(11-7-18)35-24(16-23(34-35)28(2,3)4)33-27(37)32-19-8-12-21(13-9-19)38-22-14-15-30-26(31-17-36)25(22)29-5/h6-17,29H,1-5H3,(H,30,31,36)(H2,32,33,37).

What are the key properties of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide?

N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide has a molecular weight of 513.60 g/mol, XLogP of 5.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-3-(methylamino)-2-pyridinyl]formamide is sourced from PubChem (CID 138600851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).